[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid

C23H39BN6O5 — CID 175389581

IUPAC[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@]2(N3CCNCC3)CN(c3cc(B(O)O)ccn3)CCO2)CC1
InChIInChI=1S/C23H39BN6O5/c1-22(2,3)35-21(31)28-12-10-27(11-13-28)17-23(30-8-6-25-7-9-30)18-29(14-15-34-23)20-16-19(24(32)33)4-5-26-20/h4-5,16,25,32-33H,6-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyYENARXMPOPJHOQ-QHCPKHFHSA-N
MW490.41 g/mol
LogP-1.25
Rot. Bonds5

About [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid

[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid (PubChem CID 175389581) has the molecular formula C23H39BN6O5 and a molecular weight of 490.41 g/mol. Its IUPAC name is [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid
PubChem CID175389581
Molecular FormulaC23H39BN6O5
Molecular Weight490.41 g/mol
Exact Mass490.31
IUPAC Name[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@]2(N3CCNCC3)CN(c3cc(B(O)O)ccn3)CCO2)CC1
InChIInChI=1S/C23H39BN6O5/c1-22(2,3)35-21(31)28-12-10-27(11-13-28)17-23(30-8-6-25-7-9-30)18-29(14-15-34-23)20-16-19(24(32)33)4-5-26-20/h4-5,16,25,32-33H,6-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyYENARXMPOPJHOQ-QHCPKHFHSA-N
XLogP-1.25
TPSA113.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[2-(6-oxo-2,7-diazaspiro[4.6]undecan-2-yl)-4-pyridinyl]piperazine-1-carboxylate
CID 171844086
potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
CID 157389553
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole
CID 163927364
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid?
The IUPAC name of [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid (CID 175389581) is [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid is CC(C)(C)OC(=O)N1CCN(C[C@@]2(N3CCNCC3)CN(c3cc(B(O)O)ccn3)CCO2)CC1.
What is the InChIKey of [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid?
The InChIKey is YENARXMPOPJHOQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H39BN6O5/c1-22(2,3)35-21(31)28-12-10-27(11-13-28)17-23(30-8-6-25-7-9-30)18-29(14-15-34-23)20-16-19(24(32)33)4-5-26-20/h4-5,16,25,32-33H,6-15,17-18H2,1-3H3/t23-/m0/s1.
What are the key properties of [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid?
[2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid has a molecular weight of 490.41 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-piperazin-1-ylmorpholin-4-yl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 175389581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).